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ASINEX-ZINC04385776

 MMsINC code: MMs00330404
Type: Neutral
Formula: C18H29N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCC)CN1CCCCC1CC)C
InChI:   InChI=1/C18H29N5O2/c1-5-10-23-14(12-22-11-8-7-9-13(22)6-2)19-16-15(23)17(24)21(4)18(25)20(16)3/h13H,5-12H2,1-4H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.463 g/mol  logS: -2.20371  SlogP: 3.2322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161367  Sterimol/B1: 2.01888  Sterimol/B2: 2.59056  Sterimol/B3: 5.76551
  Sterimol/B4: 9.94295  Sterimol/L: 14.8493 
 
 Surface and Volume Properties
  Accessible surface: 603  Positive charged surface: 478.615  Negative charged surface: 124.385  Volume: 348
  Hydrophobic surface: 477.469  Hydrophilic surface: 125.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00330405
ASINEX-ZINC04385776